Fig. 3. Exemplary structures generated with G2S (cyan) for all molecular datasets.

Reference structures are shown in green with corresponding heavy atom root-mean-squared deviation. Panels a, b constitutional isomers C₇O₂H₁₀ and C₇NOH₁₁, respectively. c, d correspond to E2 and S_N2 transition states TS with attacking/leaving groups shown as beads, respectively. Panel e Carbenes. f Five exemplary structures out of the 90% successful predictions of the 3054 uncharacterized QM9 molecules.